2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione

C20H22N2O4 — CID 9234059

IUPAC2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
SMILESCOc1cc(C)c(CN(C)CN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C20H22N2O4/c1-13-9-17(25-3)18(26-4)10-14(13)11-21(2)12-22-19(23)15-7-5-6-8-16(15)20(22)24/h5-10H,11-12H2,1-4H3
InChIKeyASQGQPXLEBKATG-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.70
Rot. Bonds6

About 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione

2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione (PubChem CID 9234059) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
PubChem CID9234059
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
SMILESCOc1cc(C)c(CN(C)CN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C20H22N2O4/c1-13-9-17(25-3)18(26-4)10-14(13)11-21(2)12-22-19(23)15-7-5-6-8-16(15)20(22)24/h5-10H,11-12H2,1-4H3
InChIKeyASQGQPXLEBKATG-UHFFFAOYSA-N
XLogP2.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5-methylindole-2,3-dione
CID 9234389
(3aR,7aS)-2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9234352
1-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-5-ethylindole-2,3-dione
CID 9234654
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883
2-[2-hydroxy-3-[(2-methoxy-5-methylphenyl)methyl-methylamino]propyl]isoindole-1,3-dione
CID 42944047
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propan-1-ol
CID 115216939
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11938004
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 8550310

Frequently Asked Questions

What is the IUPAC name of 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione (CID 9234059) is 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione is COc1cc(C)c(CN(C)CN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione?
The InChIKey is ASQGQPXLEBKATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-9-17(25-3)18(26-4)10-14(13)11-21(2)12-22-19(23)15-7-5-6-8-16(15)20(22)24/h5-10H,11-12H2,1-4H3.
What are the key properties of 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione?
2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione has a molecular weight of 354.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 9234059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).